(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol

C11H15F3N4O2 — CID 171557976

IUPAC(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
SMILESCN1C[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H15F3N4O2/c1-18-4-6(9(20)7(19)5-18)16-10-15-3-2-8(17-10)11(12,13)14/h2-3,6-7,9,19-20H,4-5H2,1H3,(H,15,16,17)/t6-,7-,9+/m0/s1
InChIKeyCMLCOROIKUSEFM-ACLDMZEESA-N
MW292.26 g/mol
LogP-0.06
Rot. Bonds2

About (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol

(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol (PubChem CID 171557976) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
PubChem CID171557976
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
SMILESCN1C[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H15F3N4O2/c1-18-4-6(9(20)7(19)5-18)16-10-15-3-2-8(17-10)11(12,13)14/h2-3,6-7,9,19-20H,4-5H2,1H3,(H,15,16,17)/t6-,7-,9+/m0/s1
InChIKeyCMLCOROIKUSEFM-ACLDMZEESA-N
XLogP-0.06
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol with MolForge

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Related Compounds

2-(Piperidin-4-yloxy)-4-(trifluoromethyl)pyrimidine
CID 23133612
(2R)-2-[[2-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-4-yl]methylamino]-3-methylbutan-1-ol
CID 68312770
N-[(4-ethylmorpholin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 53592753
2-(2-Piperazin-1-ylethoxy)-4-(trifluoromethyl)pyrimidine
CID 172434778
1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol
CID 2795837
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171557748
(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171558056
2-[2-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]cyclohexan-1-ol
CID 2795939
2-{4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazino}ethan-1-ol
CID 2795979

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol?
The IUPAC name of (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol (CID 171557976) is (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol?
The canonical SMILES for (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol is CN1C[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol?
The InChIKey is CMLCOROIKUSEFM-ACLDMZEESA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-18-4-6(9(20)7(19)5-18)16-10-15-3-2-8(17-10)11(12,13)14/h2-3,6-7,9,19-20H,4-5H2,1H3,(H,15,16,17)/t6-,7-,9+/m0/s1.
What are the key properties of (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol?
(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 292.26 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 171557976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).